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BDBM423387

E3L017829
Internal ID: BDB017829
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB017829/BDB017829.sdf
Basic Properties
Compound ID
E3L017829
Internal ID
BDB017829
Molecular formula
C22H22N4O2
Molecular weight
374.444000
Exact mass
374.174276
XLogP
2.9103
TPSA
79.7800
HBA / HBD
3 / 2
Rotatable bonds
3
Heavy atoms / rings
28 / 5
Activity summary
Ki unknown 426.00000000 nM
1 activity record(s) imported
InChIKey
CTOQFDGJBBQNBS-GOSISDBHSA-N
SMILES
Cc1cc(C(=O)N[C@@H]2CCc3ccc(-c4cn5c(n4)CCC5)cc32)cc(=O)[nH]1
Aliases
BDBM423387 (preferred) N-[(1R)-6-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)-2,3-dihydro-1H-inden-1-yl]-2-methyl-6-oxo-1H-pyridine-4-carboxamide (source_name) BDBM423387 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P61964 WDR5;BIG3
WD repeat-containing protein 5		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM423387 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM423387 Open - 10.7270/Q2319Z71
PubChem CID138470431 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(C(=O)N[C@@H]2CCc3ccc(-c4cn5c(n4)CCC5)cc32)cc(=O)[nH]1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB017829/BDB017829.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB017829/BDB017829.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB017829/BDB017829.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB017829/BDB017829.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB017829/BDB017829.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM423387 Ki 426 nM Moderate DOI: 10.7270/Q2319Z71 1